7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid

C11H8F3NO2S — CID 57323668

IUPAC7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)C1C=Nc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-4,9H,5H2,(H,16,17)
InChIKeyZIARNLGBMFLSCF-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.11
Rot. Bonds1

About 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid

7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid (PubChem CID 57323668) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid
PubChem CID57323668
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)C1C=Nc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-4,9H,5H2,(H,16,17)
InChIKeyZIARNLGBMFLSCF-UHFFFAOYSA-N
XLogP3.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-5-(trifluoromethyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115045512
3-methyl-6-(trifluoromethyl)-3H-quinolin-4-one
CID 171372916
3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
CID 142647603
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 70074537
1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid
CID 115045193
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
CID 117202710
CID 149240889
CID 149240889
2-[2-methyl-5-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103255428
3-methyl-7-(trifluoromethyl)-3H-quinolin-4-one
CID 171372912
4-[[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 120782359
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid?
The IUPAC name of 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid (CID 57323668) is 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid?
The canonical SMILES for 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid is O=C(O)C1C=Nc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid?
The InChIKey is ZIARNLGBMFLSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-4,9H,5H2,(H,16,17).
What are the key properties of 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid?
7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 57323668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).